How to calculate the magnetic anisotropy energy for 2D materials using the VASP code? I am slightly confused about setting MAGMOM tag in step 2 (that is given in VASP tutorial)
What do you mean 'that is given in VASP'. Raise a clear question. Or simply list your work steps.
Instead of checking only the mRNA level, I want to check the active protein level of MMP-1 in Liver tissue from mice. How can I do that?
03 March 2021 1,763 2 View
I want to analyses the proportion of swimming sperm of three species of fish in two salinities. To analyse the proportion of swimming sperm in a Generalized Linear Model, I would use a Binary...
03 March 2021 2,297 3 View
03 March 2021 8,272 1 View
Hi. Please tell me what guidelines should i need to follow for questionaries' type research work in India. It is not hospital based work, we are conduction basic institutional based qualitative...
03 March 2021 2,037 3 View
Hi, I implemented a code to gabor filter cifar10 data but the images after being filtered and stacked are not clear like the original images. I think the problem is in the way I am using the...
03 March 2021 6,317 1 View
i am try to classify the x-ray images. During classification , can i block unwanted images (except x-ray image).
03 March 2021 7,100 1 View
03 March 2021 5,360 2 View
The term miscibility refers to the single-phase state in thermodynamics. I do not mean the compatibility of different components. To determine the miscibility I know several techniques such as...
03 March 2021 4,107 4 View
If the detection range is in ng/ml but the reference range is in ug/ml for a molecule or protein in serum or plasma .how to dilute and what is the initial volume to be taken for quantitative analysis
02 March 2021 7,670 3 View
02 March 2021 5,204 3 View
For example, I have this phonon dispersion(Fig. 1), and now I would like get vector of atoms which describes TA1 in P. I know v_sim can show vibrational animation of specific mode, but I do not...
20 February 2021 4,332 4 View
Hi i have drawn the charge density contour maps using VESTA taking CHGCAR files from VASP. Now, What I Want is that I need to know the perimeter of each contour appearing in the cross section 2D...
04 February 2021 3,637 1 View
Hi, I'm doing molecular dynamics on a 168 atoms system with a 20 A vacuum. To speed up my calculations, I set ALGO = Fast tag in INCAR, but surprisingly VASP crashes momentarily!. I have done a...
25 January 2021 9,876 3 View
A cif file represents a unit cell with minimum energy. My question is, in the start of any ab initio calculation for unit cell generated from the cif file, why we are advised to optimize cell...
19 January 2021 9,883 3 View
I am calculating adsorption energies of molecules on surfaces using VASP. Every time I want to modify the starting configuration of the molecule, I am doing this long process of converting...
19 January 2021 2,624 3 View
Hello! I am a student and I am new to using VASP. My question is when performing DFT, is it possible to export the effective potential (Veff(r)) to be able to use this for calculations in MATLAB...
18 January 2021 9,442 1 View
Selfconsistent noncollinear magnetic calculations can be done in VASP. I am wondering how VASP update the spin directions at each local site. For molecular dynamics, VASP search the next...
16 January 2021 1,398 3 View
Can anyone recommend a good code/software/implementation to identify the change of molecules (bond creation/break, number of molecules at a given timestep, etc.)? I am currently working with XYZ...
12 January 2021 1,655 4 View
Dear DFT Community, i have calculated Frequency dependent optical permittivity of Au using (VASP) my INCAR tag includes LOPTICS=.TURE., my OUTCAR has expected frequency dependent IMAGINARY...
30 December 2020 9,543 9 View
Dear All, I am new to DFT calculation, and I am using VASP. In a lot of my jobs, the forces are already smaller than the EDIFFG tag that I set in the INCAR, but, the jobs won't stop!!! The jobs...
26 December 2020 1,045 6 View